(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate

C10H13NO2 — CID 134267854

IUPAC(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)=NOC(=O)C1=CC=CCC1
InChIInChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-4,6H,5,7H2,1-2H3
InChIKeyXNGLQIGAEWMYIJ-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.20
Rot. Bonds2

About (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate

(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate (PubChem CID 134267854) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate
PubChem CID134267854
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)=NOC(=O)C1=CC=CCC1
InChIInChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-4,6H,5,7H2,1-2H3
InChIKeyXNGLQIGAEWMYIJ-UHFFFAOYSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one
CID 23534333
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
6-Hydroxyiminocyclohexa-1,3-diene-1-carboxylic acid
CID 87356267
Butanoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88397588
Pent-4-enoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88482883
5-Methoxyiminocyclohexa-1,3-diene-1-carboxylic acid
CID 88506952
5-Hydroxyiminocyclohexa-1,3-diene-1-carboxylic acid
CID 139672814
[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate
CID 143968399
4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one
CID 167062240
(4Z)-3-(cyclooctatetraenyl)-4-ethylidene-1,2-oxazol-5-one
CID 173994639
5-(Methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
CID 22500344
(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one
CID 143183784

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate (CID 134267854) is (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate is CC(C)=NOC(=O)C1=CC=CCC1.
What is the InChIKey of (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XNGLQIGAEWMYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-4,6H,5,7H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate?
(propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 134267854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).